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cyclo[2Abz-DL-Phe-DL-Pro-2Abz-DL-Phe-DL-Pro]

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f21dabd3-59f8-4a22-8bbe-3491336b383a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 10,27-dibenzyl-2,8,11,19,25,28-hexazapentacyclo[28.4.0.04,8.013,18.021,25]tetratriaconta-1(34),13,15,17,30,32-hexaene-3,9,12,20,26,29-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H42N6O6/c49-37-29-17-7-9-19-31(29)43-40(52)36-22-12-24-48(36)42(54)34(26-28-15-5-2-6-16-28)46-38(50)30-18-8-10-20-32(30)44-39(51)35-21-11-23-47(35)41(53)33(45-37)25-27-13-3-1-4-14-27/h1-10,13-20,33-36H,11-12,21-26H2,(H,43,52)(H,44,51)(H,45,49)(H,46,50)
InChI Key WBBCRPVEXYAHTH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H42N6O6
Molecular Weight 726.80 g/mol
Exact Mass 726.31658308 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.94
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of cyclo[2Abz-DL-Phe-DL-Pro-2Abz-DL-Phe-DL-Pro]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7436 74.36%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6958 69.58%
OATP2B1 inhibitior + 0.5694 56.94%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior + 0.9311 93.11%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6862 68.62%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.8460 84.60%
P-glycoprotein substrate + 0.5513 55.13%
CYP3A4 substrate + 0.5981 59.81%
CYP2C9 substrate + 0.5969 59.69%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.7258 72.58%
CYP2C9 inhibition + 0.5706 57.06%
CYP2C19 inhibition - 0.5675 56.75%
CYP2D6 inhibition - 0.8810 88.10%
CYP1A2 inhibition - 0.7869 78.69%
CYP2C8 inhibition - 0.7214 72.14%
CYP inhibitory promiscuity - 0.5838 58.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6858 68.58%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9291 92.91%
Skin irritation - 0.7904 79.04%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7643 76.43%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.6300 63.00%
skin sensitisation - 0.9189 91.89%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6956 69.56%
Acute Oral Toxicity (c) III 0.6492 64.92%
Estrogen receptor binding + 0.7414 74.14%
Androgen receptor binding + 0.8032 80.32%
Thyroid receptor binding + 0.5198 51.98%
Glucocorticoid receptor binding + 0.6387 63.87%
Aromatase binding - 0.5407 54.07%
PPAR gamma + 0.7412 74.12%
Honey bee toxicity - 0.8724 87.24%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9002 90.02%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.35% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 93.94% 92.97%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.30% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.28% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.26% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.95% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 92.11% 97.05%
CHEMBL221 P23219 Cyclooxygenase-1 90.64% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.53% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.42% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.19% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.54% 96.25%
CHEMBL1978 P11511 Cytochrome P450 19A1 86.21% 91.76%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.75% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.29% 82.38%
CHEMBL4447 Q9Y337 Kallikrein 5 84.68% 87.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.25% 92.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.58% 93.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.97% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.40% 86.33%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.45% 95.48%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.46% 97.25%
CHEMBL204 P00734 Thrombin 80.35% 96.01%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 80.20% 92.17%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.10% 91.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162983786
LOTUS LTS0004064
wikiData Q104200062